水杨酸钠对DTAB/PAM复合体系自组装行为的影响

doi:10.13218/j.cnki.csdc.2018.06.002

摘要/Abstract

摘要： 通过粗粒度分子动力学模拟的方法研究了水杨酸钠(NaSal)对聚丙烯酰胺(PAM)与表面活性剂十二烷基三甲基溴化铵(DTAB)复合体系自组装行为的影响。结果表明,随着添加的NaSal浓度增大,DTAB/PAM聚集体经历了球形-棒状-球形的结构变化,且吸附到聚合物链上的DTAB分子数目先增大后减小。在DTAB/PAM聚集体中,聚合物PAM分子链位于DTAB胶束疏水内核与亲水层的交界处,有机盐Sal^-插入到胶束内部。聚合物分子链的回转半径(Rg)随时间的变化以及聚集体中表面活性剂数目随时间的变化过程均可以分为3个阶段,且形成尺寸较大的DTAB/PAM聚集体需要更长的时间。

关键词: 表面活性剂, 复合体系, 自组装, 粗粒度分子动力学模拟

Abstract: The effects of sodium salicylate (NaSal) on the self-assembly behavior of the mixed system of polyacrylamide (PAM) and dodecyltrimethylammonium bromide (DTAB) were studied by coarse-grained molecular dynamics simulation.The results indicate that,with the increase of NaSal concentration,the aggregates of DTAB/PAM undergo a shape transition from sphere to rod then to sphere,and the number of DTAB molecules adsorbed onto HPAM chains first increases and then decreases.As for the DTAB/PAM aggregate,the PAM chain is located at the interface between the hydrophobic core and the hydrophilic layer of the DTAB micelle,and the Sal^- ions are inserted into the interior of the micelle.The variations with time of the polymer chains Rg and the number of surfactant molecules in the aggregate can be both divided into three stages.The formation of larger DTAB/PAM aggregates needs longer time.

Key words: surfactant, mixed system, self-assembly, coarse-grained molecular dynamics simulation

中图分类号:

TQ423

陈雨嘉, 刘嘉希, 朱倩倩, 胡松青, 孙霜青, 王秀民. 水杨酸钠对DTAB/PAM复合体系自组装行为的影响[J]. 日用化学工业, 2018, 48(6): 308-313.

CHEN Yu-jia, LIU Jia-xi, ZHU Qian-qian, HU Song-qing, SUN Shuang-qing, WANG Xiu-min. Effects of sodium salicylate on the self-assembly behavior of DTAB/PAM mixed system[J]. China Surfactant Detergent & Cosmetics, 2018, 48(6): 308-313.

参考文献

[1] Shamsijazeyi H,Miller C A,Wong M S,et al.Polymer-coated nanoparticles for enhanced oil recovery [J].Journal of Applied Polymer Science,2014,131(15):40576.
[2] Lv W,Hu Y,Zhan B,et al.Study on mechanism of surfactant influencing on sludge dewatering performance:molecular dynamics simulations of the interaction between Gemini surfactant and polyelectrolyte [J].Acta Phys.-Chim.Sin.,2014,30(5):811-820.
[3] Wu G,Zhu Q,Yuan C,et al.Molecular dynamics simulation of the influence of polyacrylamide on the stability of sodium dodecyl sulfate foam [J].Chemical Engineering Science,2017,166:313-319.
[4] Li W,Luo T,Yang Y,et al.Formation of controllable hydrophilic/hydrophobic drug delivery systems by electrospinning of vesicles [J].Langmuir,2015,31(18):5141-5146.
[5] Perico A,Ciferri A.The supramolecular association of polyelectrolytes to complementary charged surfactants and protein assemblies [J].Chemistry-A European Journal,2009,15(26):6312-6320.
[6] Dai Y,Wu F,Li M,et al.Interaction of novel hydrophobically associating polymer P(AM/POEA) with Surfactant in aqueous solution [J].Acta Chimica Sinica,2005,63(14):1329-1334.
[7] Huang J,Zhang S,Feng Y,et al.Rheological properties and application of wormlike micelles formed by sodium oleate/benzyltrimethyl ammonium bromide [J].Colloids and Surfaces A:Physicochemical and Engineering Aspects,2016,500:222-229.
[8] Sangwai A V,Sureshkumar R.Coarse-grained molecular dynamics simulations of the sphere to rod transition in surfactant micelles [J].Langmuir,2011,27(11):6628-6638.
[9] Wang X,Li Y,Li J,et al.Salt effect on the complex formation between polyelectrolyte and oppositely charged surfactant in aqueous solution [J].The Journal of Physical Chemistry B,2005,109(21):10807-10812.
[10] Lutz-Bueno V,Pasquino R,Liebi M,et al.Viscoelasticity enhancement of surfactant solutions depends on molecular conformation:influence of surfactant headgroup structure and its counterion [J].Langmuir,2016,32(17):4239-4250..
[11] Hui L H,Hong K,Zhan Y Z,et al.Progress on computer simulation of surfactant self-assemblies and its applications in manufacture of new materials [J].China Surfactant Detergent & Cosmetics,2006,36(6):374-378.
[12] Hu S Q,Ji X J,Fan Z Y,et al.Counterion effects on the properties of sulfate surfactants at the air/liquid interface by molecular dynamics simulation [J].Acta Physico-Chimica Sinica,2015,31(1):83-89.
[13] Yuan S L,Xu G Y,Cai Z T,et al.Mesoscopic simulation on interaction between polymer and cationic surfactant [J].China Surfactant Detergent & Cosmetics,2002,32(6):1-5.
[14] Sulatha M S,Natarajan U.Molecular dynamics simulations of adsorption of poly(acrylic acid) and poly(methacrylic acid) on dodecyltrimethylammonium chloride micelle in water:effect of charge de-nsity [J].The Journal of Physical Chemistry B,2015,119(38):12526-12539.
[15] Wang H,Zhang H,Liu C,et al.Coarse-grained molecular dynamics simulation of self-assembly of polyacrylamide and sodium dodecylsulfate in aqueous solution [J].Journal of Colloid and Interface Science,2012,386(1):205-211.
[16] Yuan J,Mao D L,Li H Q,et al.The Influence of environment conditions on the properties of partially hydrolyzed hydrophobically modified polyacrylamide [J].Acta Polymerica Sinica,2016,6:797-804.
[17] Rossi G,Monticelli L,Puisto S R,et al.Coarse-graining polymers with the MARTINI force-field:polystyrene as a benchmark case [J].Soft Matter,2011,7(2):698-708.
[18] Liu Z,Shang Y,Feng J,et al.Effect of hydrophilicity or hydrophobicity of polyelectrolyte on the interaction between polyelectrolyte and surfactants:molecular dynamics simulations [J].The Journal of Physical Chemistry B,2012,116(18):5516-5526.
[19] Darvas M,Gilányi T,Jedlovszky P.Competitive Adsorption of surfactants and polymers at the free water surface.A computer simulation study of the sodium dodecyl sulfate-poly(ethylene oxide) system [J].The Journal of Physical Chemistry B,2011,115(5):933-944.
[20] Berendsen H J C,Postma J P M,van Gunsteren W F,et al.Molecular dynamics with coupling to an external bath [J].The Journal of Chemical Physics,1984,81(8):3684-3690.
[21] Lutz-Bueno V,Pasquino R,Liebi M,et al.Viscoelasticity enhancement of surfactant solutions depends on molecular conformation:influence of surfactant headgroup structure and its counterion [J].Langmuir,2016,32(17):4239-4250.
[22] Shashkina J A,Philippova O E,Zaroslov Y D,et al.Rheology of viscoelastic solutions of cationic surfactant.Effect of added associating polymer [J].Langmuir,2005,21(4):1524-1530.
[23] Liu Z,Wang P,Pei S,et al.Molecular insights into the pH-induced self-assembly of CTAB/PPA system [J].Colloids and Surfaces A:Physicochemical and Engineering Aspects,2016,506:276-283.
[24] Israelachvili J N,Mitchell D J,Ninham B W.Theory of self-assembly of hydrocarbon amphiphiles into micelles and bilayers [J].Journal of the Chemical Society,Faraday Transactions 2:Molecular and Chemical Physics,1976,72:1525-1568.